(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate

C24H19N3O3S2 — CID 30760630

IUPAC(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate
SMILESO=C(OCc1csc(-c2ccccn2)n1)c1c(-c2ccccc2)csc1NC(=O)C1CC1
InChIInChI=1S/C24H19N3O3S2/c28-21(16-9-10-16)27-23-20(18(14-32-23)15-6-2-1-3-7-15)24(29)30-12-17-13-31-22(26-17)19-8-4-5-11-25-19/h1-8,11,13-14,16H,9-10,12H2,(H,27,28)
InChIKeyHBDFEJIEURWFAD-UHFFFAOYSA-N
MW461.57 g/mol
LogP5.64
Rot. Bonds7

About (2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate

(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate (PubChem CID 30760630) has the molecular formula C24H19N3O3S2 and a molecular weight of 461.57 g/mol. Its IUPAC name is (2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Name(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate
PubChem CID30760630
Molecular FormulaC24H19N3O3S2
Molecular Weight461.57 g/mol
Exact Mass461.09
IUPAC Name(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate
SMILESO=C(OCc1csc(-c2ccccn2)n1)c1c(-c2ccccc2)csc1NC(=O)C1CC1
InChIInChI=1S/C24H19N3O3S2/c28-21(16-9-10-16)27-23-20(18(14-32-23)15-6-2-1-3-7-15)24(29)30-12-17-13-31-22(26-17)19-8-4-5-11-25-19/h1-8,11,13-14,16H,9-10,12H2,(H,27,28)
InChIKeyHBDFEJIEURWFAD-UHFFFAOYSA-N
XLogP5.64
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.57
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 25313151
N-[3-(2-pyridin-2-yl-1,3-thiazol-4-yl)phenyl]cyclopropanecarboxamide
CID 108748401
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate
CID 7791906
(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 42487190
(5-cyano-2-fluorophenyl)methyl 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate
CID 24577275
(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 2-(2-fluorophenyl)-1,3-thiazole-5-carboxylate
CID 86846496
[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 46560858
(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 4-cyanobenzoate
CID 42489484
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate
CID 7791921
(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 3,5-bis(trifluoromethyl)benzoate
CID 18291551
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate
CID 7791916
(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 2-pyrazol-1-ylbenzoate
CID 86826373

Frequently Asked Questions

What is the IUPAC name of (2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate?
The IUPAC name of (2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate (CID 30760630) is (2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for (2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate?
The canonical SMILES for (2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate is O=C(OCc1csc(-c2ccccn2)n1)c1c(-c2ccccc2)csc1NC(=O)C1CC1.
What is the InChIKey of (2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate?
The InChIKey is HBDFEJIEURWFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O3S2/c28-21(16-9-10-16)27-23-20(18(14-32-23)15-6-2-1-3-7-15)24(29)30-12-17-13-31-22(26-17)19-8-4-5-11-25-19/h1-8,11,13-14,16H,9-10,12H2,(H,27,28).
What are the key properties of (2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate?
(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate has a molecular weight of 461.57 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 30760630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).